7601
 OpenBabel05082101303D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.1054   -0.0759    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    1.1434   -1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    0.2573    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.1077    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -0.2036   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -0.9440   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.4710   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.0770    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    1.1572   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    0.1736   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -1.1673   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    0.6673    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491   -1.2155    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    1.0185   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665   -0.1679   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863   -0.7252   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9911    1.1092    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863    0.4130    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.3020    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -0.3029    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.2601   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.3763   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -1.6781    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -1.4533   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628   -1.8989    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    2.0840   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -2.0566   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.2211    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -2.1394    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.8340   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   -0.2759   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392   -1.2677   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    1.9928    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0949    0.7564    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7601

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
67
97
73
102
7
6
5
125
26
63
116
110
25
84
118
89
53
113
14
43
48
20
86
58
87
100
24
65
76
49
56
44
114
13
39
94
35
30
33
19
95
23
40
117
16
122
34
12
10
4
111
75
126
115
71
112
15
74
106
93
8
68
46
45
17
120
28
82
27
42
79
78
60
59
38
98
105
31
92
52
107
103
37
51
121
55
62
108
69
3
91
21
99
81
36
29
101
66
119
57
61
22
64
18
2
85
72
54
9
123
77
50
124
96
47
90
41
11
83
32
104
88
70
109

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.14
5 0.28
6 0.2
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 8 9 13 14 15 rings
6 7 11 12 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001DB100000043

>  <PUBCHEM_MMFF94_ENERGY>
52.2139

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18411702080261621526
10638233 991 18260556657661235116
10968037 39 17240483619863015183
11287383 113 13118004409050467286
11315181 36 18341895216912067769
11524674 6 16128655271517764079
12107183 9 17621323433401891563
12166972 35 18059856207531727721
12236239 1 18409449193646929209
12516196 113 17095242535980124965
12596602 18 18187650223698286497
12730499 353 16950285092439076194
12916748 109 16877941625330375076
13533116 47 16370995270815543768
1420 363 16443066088572485096
14251758 9 15482671281987206260
14251764 18 18272932738740928039
14573314 32 17132124519625691805
14933364 13 18334296469823524621
15183329 4 18130792243573444826
15348495 7 15553871303989417874
17834072 33 18342737437748516851
17834072 8 15698001838283661016
17844677 252 17632578283489822112
18927931 339 17632293523796774071
19489759 90 17275105029229536267
200 152 11458424635218895805
20281389 69 18343019986710145121
220451 1 18409730664033572298
221357 26 18113053823216095556
22950370 63 18410291423732786832
2297311 6 17632583759921231769
23035841 295 17894347778384343458
23081809 10 18341891904711664655
23402539 116 17274815866409110709
23522609 53 18266484086028585876
23536379 177 18343021081857830906
23559900 14 18058438971534709225
29717793 49 18202571670614015886
3004659 81 18272373066712749338
351380 180 9439403536383568930
3545911 37 17346882243496877299
4073 2 18261395615356364666
42788 4 18272088305247235307
4325135 7 18186521008013303124
4463277 17 17967249793263177341
5385378 56 16343158930545621831
542803 24 18409448089571289378
59755656 215 16487263144605113316
59755656 520 18408601474830958695

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
18.34
1.24
0.95
2.63
0.03
0.02
0.67
-0.02
-0.01
0.04
0.07
-0.11
-1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
754.645

>  <PUBCHEM_SHAPE_VOLUME>
201.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
